* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     85    131     249
    1     0 S   NP   _N1_     1    29.11457    94.65292   -17.95008
    2     1 S   H    _HN1     2     1.02959    95.76588     3.95933
    3     1 S   H    _H1_     3     1.02838    50.00522   111.42026
    4     1 S   H    _H2_     4     1.02779    65.64928  -103.56673
    5     1 S   CT   _CA1     5     1.50114   152.20024   164.58331
    6     5 S   HC   _HA1     6     1.09564   105.29132    18.29249
    7     5 S   CO3  _C1_     7     1.54030   112.25035  -102.03115
    8     7 S   O2Z  _O11     8     1.26371   115.01176   -44.23621
    9     7 S   O2Z  _O12     9     1.26242   115.04365   134.91864
   10     5 S   CT   _CB1    10     1.53174   107.41054   136.35074
   11    10 S   HC   HB11    11     1.09805   109.85491   -48.41425
   12    10 S   HC   HB12    12     1.09811   110.20461    68.29311
   13    10 S   CT   _CG1    13     1.52927   112.34947  -169.42508
   14    13 S   HC   HG11    14     1.09257   110.01622   -53.55146
   15    13 S   HC   HG12    15     1.09605   110.24504    65.13684
   16    13 S   C    _CD1    16     1.51777   112.31087  -174.42690
   17    16 S   O    _OE1    17     1.22763   123.00534   -20.42507
   18    16 S   N    _N2_    18     1.38602   111.91889   160.48883
   19    18 S   H    _HN2    19     1.01605   118.93096     5.29158
   20    18 S   CT1  _CA2    20     1.45689   122.99935   177.39751
   21    20 S   HC   _HA2    21     1.09708   109.11517    19.49964
   22    20 S   C    _C2_    22     1.52901   106.64758   -97.46506
   23    22 S   O    _O2_    23     1.22961   122.84444   -28.84988
   24    20 S   CT   _CB2    32     1.53240   112.40629   142.97601
   25    24 S   HC   HB21    33     1.09586   110.67296    53.09918
   26    24 S   HC   HB22    34     1.09583   109.92581   170.39790
   27    22 S   N    _N3_    24     1.38601   112.45057   154.10357
   28    27 S   H    _HN3    25     1.01494   119.75881     0.97217
   29    24 S   S    _SG2    35     1.82600   111.92068   -71.52465
   30    27 S   CT   _CA3    26     1.45446   122.76203   175.39615
   31    30 S   HC   HA31    27     1.09544   108.87165    31.66015
   32    30 S   HC   HA32    28     1.09478   107.18486   148.77607
   33    29 S   CM   _C11    36     1.74105   101.08045   106.81262
   34    33 S   Cl   Cl6_    37     1.74673   115.14887    72.14480
   35    30 S   CO3  _C3_    29     1.53063   113.67714   -91.28469
   36    35 S   O2Z  _O31    30     1.26368   115.85298   -30.24259
   37    35 S   O2Z  _O32    31     1.26418   114.65594   150.62408
   38    33 S   CM   _C10    38     1.34881   123.81284  -110.75928
   39    38 S   Cl   Cl7_    39     1.74258   123.15888    -0.11364
   40    38 S   CA   _C4_    40     1.48376   123.78428  -179.52194
   41    40 S   CA   _C5_    41     1.41306   120.43205    96.36499
   42    41 S   Cl   Cl5_    42     1.74507   119.51749    -1.78969
   43    41 S   CA   _C6_    43     1.40778   120.55011   178.84529
   44    43 S   Cl   Cl4_    44     1.74225   119.99129  -179.78694
   45    43 S   CA   _C7_    45     1.40657   119.97280     0.29936
   46    45 S   Cl   Cl3_    46     1.74247   119.99428  -179.87967
   47    45 S   CA   _C8_    47     1.40650   119.99893     0.44980
   48    47 S   Cl   Cl2_    48     1.74226   120.02402   179.46368
   49    40 S   CA   _C9_    49     1.41342   120.61640   -83.67968
   50    49 S   Cl   Cl1_    50     1.74429   119.61354     1.99095
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   7   3   2   7   4   5   5   4   3
   6   3   2   1   1   8   3   9   8   4   6   3   5   3   3   2
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    49  
   38    39    40  
   36    37  
   37  
    0  
   39    40    41    42    43    47    49    50  
   40    41    49  
   41    42    43    44    45    47    48    49    50  
   42    43    44    45    46    47    49    50  
   43    44    45    49  
   44    45    46    47    48    49  
   45    46    47  
   46    47    48    49    50  
   47    48    49  
   48    49    50  
   49    50  
   50  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.175000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5500   0.0760   0.127500   2.0020   1.7750   0.023028004  -0.852763146
   34   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   39   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   40   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   41   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   43   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   45   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   46   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   47   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   48   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   49   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   50   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   240.000  1.763
   33    34   300.000  1.725
   33    38   549.000  1.340
   38    39   300.000  1.725
   38    40   320.000  1.460
   40    41   469.000  1.400
   40    49   469.000  1.400
   41    42   300.000  1.725
   41    43   469.000  1.400
   43    44   300.000  1.725
   43    45   469.000  1.400
   45    46   300.000  1.725
   45    47   469.000  1.400
   47    48   300.000  1.725
   47    49   469.000  1.400
   49    50   300.000  1.725
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    85.00000  102.41200
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    75.00000  112.00000
   29    33    38    65.00000  122.11800
   33    38    39    75.00000  121.50000
   33    38    40    60.00000  123.20500
   38    33    34    75.00000  121.50000
   38    40    41    60.00000  120.93500
   38    40    49    60.00000  120.93500
   40    38    39    70.00000  120.00000
   40    41    42    75.00000  120.00000
   40    41    43    63.00000  120.00000
   40    49    47    63.00000  120.00000
   40    49    50    75.00000  120.00000
   41    43    44    75.00000  120.00000
   41    43    45    63.00000  120.00000
   43    41    42    75.00000  120.00000
   43    45    46    75.00000  120.00000
   43    45    47    63.00000  120.00000
   45    43    44    75.00000  120.00000
   45    47    48    75.00000  120.00000
   45    47    49    63.00000  120.00000
   47    45    46    75.00000  120.00000
   47    49    50    75.00000  120.00000
   49    40    41    63.00000  120.00000
   49    47    48    75.00000  120.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.00000  1.0 1.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   1.00000 -1.0 2.0
   24    29    33    38   1.00000 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    38    39   7.00000 -1.0 2.0
   29    33    38    40   7.00000 -1.0 2.0
   33    38    40    41   0.15800  1.0 1.0
   33    38    40    41   1.85350 -1.0 2.0
   33    38    40    41  -0.48700  1.0 3.0
   33    38    40    49   0.15800  1.0 1.0
   33    38    40    49   1.85350 -1.0 2.0
   33    38    40    49  -0.48700  1.0 3.0
   34    33    38    39   7.00000 -1.0 2.0
   34    33    38    40   7.00000 -1.0 2.0
   38    40    41    42   3.62500 -1.0 2.0
   38    40    41    43   3.62500 -1.0 2.0
   38    40    49    47   3.62500 -1.0 2.0
   38    40    49    50   3.62500 -1.0 2.0
   39    38    40    41  -0.01750  1.0 1.0
   39    38    40    41  -0.32000 -1.0 2.0
   39    38    40    41   0.00600  1.0 3.0
   39    38    40    49  -0.01750  1.0 1.0
   39    38    40    49  -0.32000 -1.0 2.0
   39    38    40    49   0.00600  1.0 3.0
   40    41    43    44   3.62500 -1.0 2.0
   40    41    43    45   3.62500 -1.0 2.0
   41    40    49    47   3.62500 -1.0 2.0
   41    40    49    50   3.62500 -1.0 2.0
   41    43    45    46   3.62500 -1.0 2.0
   41    43   -45    47   3.62500 -1.0 2.0
   42    41    43    44   3.62500 -1.0 2.0
   42    41    43    45   3.62500 -1.0 2.0
   43    45    47    48   3.62500 -1.0 2.0
   43    45    47    49   3.62500 -1.0 2.0
   44    43    45    46   3.62500 -1.0 2.0
   44    43    45    47   3.62500 -1.0 2.0
   45    47   -49    40   3.62500 -1.0 2.0
   45    47    49    50   3.62500 -1.0 2.0
   46    45    47    48   3.62500 -1.0 2.0
   46    45    47    49   3.62500 -1.0 2.0
   48    47    49    40   3.62500 -1.0 2.0
   48    47    49    50   3.62500 -1.0 2.0
   49    40    41    42   3.62500 -1.0 2.0
   49    40   -41    43   3.62500 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   29    34    33    38  15.00000 -1.0 2.0
   40    39    38    33  15.00000 -1.0 2.0
   41    49    40    38   4.00000 -1.0 2.0
   43    42    41    40   4.00000 -1.0 2.0
   45    44    43    41   4.00000 -1.0 2.0
   47    46    45    43   4.00000 -1.0 2.0
   49    48    47    45   4.00000 -1.0 2.0
   47    50    49    40   4.00000 -1.0 2.0
END
